Compound computed

Mekenyan O, Karabunarliev S, Bonchev D. The microcomputer OASIS system for predicting the biological activity of chemical compounds. Comput Chem 1990 14 193-200. 

See C-NITRO COMPOUNDS, COMPUTATION OF REACTIVE CHEMICAL HAZARDS... 

Willett, P. Dissimilarity-based algorithms for selecting structurally diverse sets of compounds./. Comput. Biol. 1999, 6, 447-457. 

This hexaamine cage ligand is derived from sar (see Section 17.16) but the three annular chelate rings are not five-membered but six-membered chelate rings and the central carbon has two methyl substituents. These chelate rings have skew-boat conformations, and their orientation is lel3 for one and ob3 for the other of the two conformers. Build these two structures in HyperChem and refine them as cobalt(III) and cobalt(II) compounds. Compute the reduction potentials and compare them with the data in Table 17.18.2. 

Compound Computational Characteristics Basis set ) Ref. Calculated Barrier Experimental Barrier (compound)11)... 

LEC Strain Energies for BBLs and COSNAR Model Compounds Computed with SPARTAN MM2 module tall energies in kcal/moll... 

Mekenyan, O., Karabunarliev, S. and Bonchev, D. (1990a). The Microcomputer OASIS System for Predicting the Biological Activity of Chemical Compounds. Computers Chem., 14, 193-200. 

Suzuki, T., Ohtaguchi, K. and Koide, K. (1996). Computer-Assisted Approach to Develop a New Prediction Method of Liquid Viscosity of Organic Compounds. Computers Chem.Eng., 20, 161-173. 

In fact, none of these points is really so important in a semi-empirical method, because such methods are not designed for performing absolute calculations on single molecules, but rather for studying the trends of physical properties in a series of related compounds. Computational experience shows that the general picture of the electronic structure is not significantly altered whatever method may be chosen, as long as the parameters or the coordinate axes of orbitals are varied within reasonable limits. 

Estrada, E., Delgado, E.J., Alderete, J.B. and Jana, G.A. (2006) Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds. /. Comput. Chem., 25, 1787-1796. 

Jiang, Y.-R., Liu, J.-Y, Hu, Y.-H. and Fujita, T. (2003) Novel topological index for research on structure-property relationships of complex organic compounds./. Comput. Chem., 24, 842-849. 

Mopman, G. and Raychaudhury, C. (1988) A novel approach to the use of graph theory in structure-activity relationship studies. Application to the qualitative evaluation of mutagenicity in a series of nonfused ring aromatic compounds. /. Comput. Chem., 9, 232-243. 

Progress in theory, availability of software and development of computer technology have created highly sophisticated systems for performing complex calculations on various chemical compounds. Computational methods are routinely used nowadays not only by theoretical chemists but also by experimentalists (cf. QCLDB bibliography [1]). There is no doubt that the future of computational methods is bright. However, two fundamental problems face further development of computational chemistry. 

Elder, T., G. Brunow, and R.C. Fort, Jr. 2001. Cross-coupling reactions of lignin model compounds Computational and experimental results. Vol. I, pp. 55-58. Proceedings Eleventh International Symposium on Wood and Pulping Chemistry. Nice, France. 

The molecular mass of a compound, computed from the atomic masses of the constituent elements, is the average mass (in u) of a molecule, weighted among the various isotopic forms of the different component elements. A nuclidic molecular mass may be defined for a molecule made up of particular nuclides by adding nuclidic atomic masses in the same way that the usual molecular mass is computed from the atomic masses. 

K. Pierloot, in T. Cundari (Ed.), Nondynamic correlation effects in transition metal coordination compounds, Computational organometallic chemistry, Marcel Dekker, New York, 2001, p. 123. 

The set of twenty two compounds included carbonyl, hydrazone, and oxime derivatives, most of which were active on several tumor cell lines, albeit generally less potently than the natural parent compounds. Computer modeling of the new derivatives suggested that the introduction of a double bond in ring C led to more rigid, as well as more active, structures, Fig. (10). It was hypothesized that the less flexible unsaturated ring C caused a better orientation of the ester group and more closely... 

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